Cas no 868543-19-5 (2-Morpholin-4-ylmethyl-benzoic acid)

2-Morpholin-4-ylmethyl-benzoic acid is a benzoic acid derivative featuring a morpholine-substituted methyl group at the 2-position. This compound is of interest in organic synthesis and pharmaceutical research due to its versatile reactivity, particularly as a building block for the development of biologically active molecules. The morpholine moiety enhances solubility and offers potential for further functionalization, making it valuable in medicinal chemistry applications. Its well-defined structure and stability under standard conditions ensure consistent performance in synthetic workflows. The compound is typically used in the preparation of intermediates for drug discovery, where its balanced lipophilicity and polarity contribute to optimized pharmacokinetic properties.
2-Morpholin-4-ylmethyl-benzoic acid structure
868543-19-5 structure
Product Name:2-Morpholin-4-ylmethyl-benzoic acid
CAS No:868543-19-5
MF:C12H15NO3
MW:221.252403497696
MDL:MFCD06797774
CID:69120
PubChem ID:6484271
Update Time:2025-06-14

2-Morpholin-4-ylmethyl-benzoic acid Chemical and Physical Properties

Names and Identifiers

    • 2-Morpholin-4-ylmethylbenzoic acid
    • 2-(4-morpholinylmethyl)Benzoic acid
    • 2-(morpholin-4-ylmethyl)benzoic acid
    • 2-Morpholin-4-ylmethyl-benzoic acid
    • 2-(morpholinomethyl)benzoic acid
    • Benzoic acid,2-(4-morpholinylmethyl)-
    • PubChem19937
    • HMS1702C04
    • SBB011464
    • 2-[(morpholin-4-yl)methyl]benzoic acid
    • EN001977
    • AB0027118
    • W8913
    • AM20
    • SCHEMBL230275
    • TS-03165
    • 868543-19-5
    • AM20050328
    • 2-MORPHOLIN-4-YLMETHYLBENZOICACID
    • DTXSID60424445
    • EN300-304878
    • CS-0127608
    • A841853
    • FT-0656749
    • MFCD06797774
    • 2-morpholin-4-ylmethylbenzoic acid, AldrichCPR
    • AKOS000303399
    • DB-001557
    • MDL: MFCD06797774
    • Inchi: 1S/C12H15NO3/c14-12(15)11-4-2-1-3-10(11)9-13-5-7-16-8-6-13/h1-4H,5-9H2,(H,14,15)
    • InChI Key: SSEVULBAGRUOPS-UHFFFAOYSA-N
    • SMILES: O1CCN(CC2C=CC=CC=2C(=O)O)CC1

Computed Properties

  • Exact Mass: 221.10519334g/mol
  • Monoisotopic Mass: 221.10519334g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 3
  • Complexity: 238
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 49.8
  • XLogP3: -1.4

Experimental Properties

  • Boiling Point: 360.7°C at 760 mmHg

2-Morpholin-4-ylmethyl-benzoic acid Security Information

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Additional information on 2-Morpholin-4-ylmethyl-benzoic acid

Comprehensive Overview of 2-Morpholin-4-ylmethyl-benzoic acid (CAS No. 868543-19-5): Properties, Applications, and Research Insights

2-Morpholin-4-ylmethyl-benzoic acid (CAS No. 868543-19-5) is a specialized organic compound that has garnered significant attention in pharmaceutical and chemical research due to its unique structural features and potential applications. This benzoic acid derivative, characterized by the presence of a morpholine ring, serves as a versatile intermediate in synthetic chemistry. Its molecular formula, C12H15NO3, and molecular weight of 221.25 g/mol make it a valuable building block for drug discovery and material science.

The compound's morpholinomethyl substitution at the 2-position of the benzoic acid scaffold enhances its solubility and bioavailability, making it a preferred choice for researchers exploring bioactive molecules. Recent studies highlight its role in designing kinase inhibitors and anti-inflammatory agents, aligning with current trends in targeted therapy development. The CAS No. 868543-19-5 is frequently searched in databases like SciFinder and Reaxys, reflecting its relevance in academic and industrial settings.

From a synthetic perspective, 2-Morpholin-4-ylmethyl-benzoic acid is synthesized via nucleophilic substitution reactions between morpholine and halogenated benzoic acid derivatives. Its crystalline form and stability under ambient conditions facilitate handling in laboratory environments. Analytical techniques such as HPLC, NMR, and mass spectrometry are commonly employed to verify its purity, which is critical for high-yield downstream applications.

In the context of green chemistry, researchers are investigating eco-friendly synthesis routes for CAS No. 868543-19-5 to minimize waste and energy consumption. This aligns with global initiatives like the UN Sustainable Development Goals (SDGs), particularly Goal 12 (Responsible Consumption and Production). The compound's potential in biodegradable polymer formulations is another emerging area of interest, addressing the demand for sustainable materials.

Frequently asked questions about 2-Morpholin-4-ylmethyl-benzoic acid include its storage conditions (recommended: 2–8°C in airtight containers), solubility profile (soluble in DMSO, methanol, and slightly in water), and safety data (non-hazardous under standard handling protocols). These details are crucial for laboratories optimizing its use in multi-step syntheses.

Market analyses indicate growing demand for 868543-19-5 in Asia-Pacific regions, driven by expanding pharmaceutical R&D activities. Patent filings related to this compound often cite its utility in cancer therapeutics and neuroprotective agents, reflecting its interdisciplinary importance. Collaborative studies between academia and industry continue to uncover novel derivatives with enhanced efficacy.

In summary, 2-Morpholin-4-ylmethyl-benzoic acid exemplifies how structural modifications of simple aromatic acids can yield compounds with broad scientific utility. Its integration into high-throughput screening libraries and combinatorial chemistry workflows underscores its enduring relevance. Future research may explore its role in AI-driven drug design platforms, merging computational and experimental approaches for accelerated discovery.

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